1-[3-[[4-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea

C27H40N8O3 — CID 123354607

About 1-[3-[[4-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea

1-[3-[[4-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea (PubChem CID 123354607) has the molecular formula C27H40N8O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is 1-[3-[[4-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[[4-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
• PubChem CID: 123354607
• Molecular Formula: C27H40N8O3
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.32
• IUPAC Name: 1-[3-[[4-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
• SMILES: CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1CC(O)(n2cnc3c(N)ncnc32)CO1
• InChI: InChI=1S/C27H40N8O3/c1-18(2)34(12-6-11-29-25(36)33-20-9-7-19(8-10-20)26(3,4)5)14-21-13-27(37,15-38-21)35-17-32-22-23(28)30-16-31-24(22)35/h7-10,16-18,21,37H,6,11-15H2,1-5H3,(H2,28,30,31)(H2,29,33,36)
• InChIKey: LVLXXCWALSDBCV-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 143.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea?

The IUPAC name of 1-[3-[[4-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea (CID 123354607) is 1-[3-[[4-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea.

What is the SMILES notation for 1-[3-[[4-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea?

The canonical SMILES for 1-[3-[[4-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea is CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1CC(O)(n2cnc3c(N)ncnc32)CO1.

What is the InChIKey of 1-[3-[[4-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea?

The InChIKey is LVLXXCWALSDBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N8O3/c1-18(2)34(12-6-11-29-25(36)33-20-9-7-19(8-10-20)26(3,4)5)14-21-13-27(37,15-38-21)35-17-32-22-23(28)30-16-31-24(22)35/h7-10,16-18,21,37H,6,11-15H2,1-5H3,(H2,28,30,31)(H2,29,33,36).

What are the key properties of 1-[3-[[4-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea?

1-[3-[[4-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 524.67 g/mol, XLogP of 3.06, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 123354607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).